2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one

C22H17FN6O2 — CID 164609432

IUPAC2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C22H17FN6O2/c23-17-5-6-19-15(7-8-31-19)16(17)9-24-22-25-10-18(20-27-26-12-29(20)22)28-11-13-3-1-2-4-14(13)21(28)30/h1-6,10,12H,7-9,11H2,(H,24,25)
InChIKeyNUVDJYOJHFZQGS-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.97
Rot. Bonds4

About 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one

2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one (PubChem CID 164609432) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one
PubChem CID164609432
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C22H17FN6O2/c23-17-5-6-19-15(7-8-31-19)16(17)9-24-22-25-10-18(20-27-26-12-29(20)22)28-11-13-3-1-2-4-14(13)21(28)30/h1-6,10,12H,7-9,11H2,(H,24,25)
InChIKeyNUVDJYOJHFZQGS-UHFFFAOYSA-N
XLogP2.97
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one (CID 164609432) is 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one is O=C1c2ccccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one?
The InChIKey is NUVDJYOJHFZQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c23-17-5-6-19-15(7-8-31-19)16(17)9-24-22-25-10-18(20-27-26-12-29(20)22)28-11-13-3-1-2-4-14(13)21(28)30/h1-6,10,12H,7-9,11H2,(H,24,25).
What are the key properties of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one?
2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one has a molecular weight of 416.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3H-isoindol-1-one is sourced from PubChem (CID 164609432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).